Summary

IMPPAT Phytochemical identifier: IMPHY011909

Phytochemical name: Withanolide J

Synonymous chemical names:
14α,17α,20-tihydroxy-1-oxo-20s,22r-witha-2,5,24-trienolide (withanolide j), withanolide j, withanolides j

External chemical identifiers:
CID:21679022, ZINC:ZINC000138669011, SureChEMBL:SCHEMBL2233110

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C

InChI:
InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28+/m0/s1

InChIKey:
GQHHHBATDOXAEP-WEJNEFSASA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.372

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Chemical structure download